pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C27H26F2N6O5 — CID 122525330

About pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 122525330) has the molecular formula C27H26F2N6O5 and a molecular weight of 552.54 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• PubChem CID: 122525330
• Molecular Formula: C27H26F2N6O5
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.19
• IUPAC Name: pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• SMILES: CCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)nc1)NC(=O)c1cc(F)c(N)cc1F
• InChI: InChI=1S/C27H26F2N6O5/c1-3-15(4-2)40-26(38)21(33-24(36)17-10-19(29)20(30)11-18(17)28)9-14-5-6-23(32-12-14)35-25(37)16-7-8-31-13-22(16)34-27(35)39/h5-8,10-13,15,21H,3-4,9,30H2,1-2H3,(H,33,36)(H,34,39)/t21-/m0/s1
• InChIKey: ICHIVPDTOWFHGL-NRFANRHFSA-N
• XLogP: 2.40
• TPSA: 162.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The IUPAC name of pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 122525330) is pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

What is the SMILES notation for pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The canonical SMILES for pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)nc1)NC(=O)c1cc(F)c(N)cc1F.

What is the InChIKey of pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The InChIKey is ICHIVPDTOWFHGL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26F2N6O5/c1-3-15(4-2)40-26(38)21(33-24(36)17-10-19(29)20(30)11-18(17)28)9-14-5-6-23(32-12-14)35-25(37)16-7-8-31-13-22(16)34-27(35)39/h5-8,10-13,15,21H,3-4,9,30H2,1-2H3,(H,33,36)(H,34,39)/t21-/m0/s1.

What are the key properties of pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 552.54 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl (2S)-2-[(4-amino-2,5-difluorobenzoyl)amino]-3-[6-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 122525330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).